4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide

C22H21BrN2O2S — CID 3189591

IUPAC4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C22H21BrN2O2S/c1-15-4-6-16(7-5-15)20-14-28-22(24-20)25(13-19-3-2-12-27-19)21(26)17-8-10-18(23)11-9-17/h4-11,14,19H,2-3,12-13H2,1H3
InChIKeyPEPMWSYJHQZWFY-UHFFFAOYSA-N
MW457.39 g/mol
LogP5.71
Rot. Bonds5

About 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide

4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3189591) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3189591
Molecular FormulaC22H21BrN2O2S
Molecular Weight457.39 g/mol
Exact Mass456.05
IUPAC Name4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C22H21BrN2O2S/c1-15-4-6-16(7-5-15)20-14-28-22(24-20)25(13-19-3-2-12-27-19)21(26)17-8-10-18(23)11-9-17/h4-11,14,19H,2-3,12-13H2,1H3
InChIKeyPEPMWSYJHQZWFY-UHFFFAOYSA-N
XLogP5.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1175912
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30669342
4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 7124782
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 55532900
2-chloro-N-(oxolan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173521
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3189646
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1176010
2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1172683
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1176007
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 42908551
3-methyl-N-(oxolan-2-ylmethyl)-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 3173530
3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 1139457

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide (CID 3189591) is 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is PEPMWSYJHQZWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-15-4-6-16(7-5-15)20-14-28-22(24-20)25(13-19-3-2-12-27-19)21(26)17-8-10-18(23)11-9-17/h4-11,14,19H,2-3,12-13H2,1H3.
What are the key properties of 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide?
4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 457.39 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3189591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).